2-methyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 508569
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2nc(oc2)C)CC1)C
• Canonical SMILES: CC1CN(CCN1Cc1coc(n1)C)c1ccccc1C
• InChI: InChI=1S/C17H23N3O/c1-13-6-4-5-7-17(13)20-9-8-19(14(2)10-20)11-16-12-21-15(3)18-16/h4-7,12,14H,8-11H2,1-3H3
• InChIKey: RDELSJZPWNEWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 2-methyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-methylphenyl)piperazine
• 别名: 2-methyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.587438
• LogD (pH = 7.4): 2.6638792
• Log P: 2.7293067
• 摩尔折射率: 85.2372 cm^3
• 极化性: 32.4156 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.16
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3